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Molecular graph convolutions: moving beyond fingerprints
Molecular “fingerprints” encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the molecular structure while ignoring others, rather than allowing the...
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| Veröffentlicht in: | J Comput Aided Mol Des |
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| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2016
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5028207/ https://ncbi.nlm.nih.gov/pubmed/27558503 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9938-8 |
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